[[2-[[7-cyclopentyl-6-(dimethylcarbamoyl)pyrrolo[2,3-d]pyrimidin-2-yl]amino]-3,4-dihydropyridin-5-yl]-methylamino]methyl-methylazanium

C22H33N8O+ — CID 142567297

IUPAC[[2-[[7-cyclopentyl-6-(dimethylcarbamoyl)pyrrolo[2,3-d]pyrimidin-2-yl]amino]-3,4-dihydropyridin-5-yl]-methylamino]methyl-methylazanium
SMILESC[NH2+]CN(C)C1=CN=C(Nc2ncc3cc(C(=O)N(C)C)n(C4CCCC4)c3n2)CC1
InChIInChI=1S/C22H32N8O/c1-23-14-29(4)17-9-10-19(24-13-17)26-22-25-12-15-11-18(21(31)28(2)3)30(20(15)27-22)16-7-5-6-8-16/h11-13,16,23H,5-10,14H2,1-4H3,(H,24,25,26,27)/p+1
InChIKeyBWDPGOSAFIGTDR-UHFFFAOYSA-O
MW425.56 g/mol
LogP1.78
Rot. Bonds6

About [[2-[[7-cyclopentyl-6-(dimethylcarbamoyl)pyrrolo[2,3-d]pyrimidin-2-yl]amino]-3,4-dihydropyridin-5-yl]-methylamino]methyl-methylazanium

[[2-[[7-cyclopentyl-6-(dimethylcarbamoyl)pyrrolo[2,3-d]pyrimidin-2-yl]amino]-3,4-dihydropyridin-5-yl]-methylamino]methyl-methylazanium (PubChem CID 142567297) has the molecular formula C22H33N8O+ and a molecular weight of 425.56 g/mol. Its IUPAC name is [[2-[[7-cyclopentyl-6-(dimethylcarbamoyl)pyrrolo[2,3-d]pyrimidin-2-yl]amino]-3,4-dihydropyridin-5-yl]-methylamino]methyl-methylazanium.

Molecular Properties

Compound Name[[2-[[7-cyclopentyl-6-(dimethylcarbamoyl)pyrrolo[2,3-d]pyrimidin-2-yl]amino]-3,4-dihydropyridin-5-yl]-methylamino]methyl-methylazanium
PubChem CID142567297
Molecular FormulaC22H33N8O+
Molecular Weight425.56 g/mol
Exact Mass425.28
IUPAC Name[[2-[[7-cyclopentyl-6-(dimethylcarbamoyl)pyrrolo[2,3-d]pyrimidin-2-yl]amino]-3,4-dihydropyridin-5-yl]-methylamino]methyl-methylazanium
SMILESC[NH2+]CN(C)C1=CN=C(Nc2ncc3cc(C(=O)N(C)C)n(C4CCCC4)c3n2)CC1
InChIInChI=1S/C22H32N8O/c1-23-14-29(4)17-9-10-19(24-13-17)26-22-25-12-15-11-18(21(31)28(2)3)30(20(15)27-22)16-7-5-6-8-16/h11-13,16,23H,5-10,14H2,1-4H3,(H,24,25,26,27)/p+1
InChIKeyBWDPGOSAFIGTDR-UHFFFAOYSA-O
XLogP1.78
TPSA95.26 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.56
LogP ≤ 51.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

2-(4-acetamidoanilino)-7-cyclopentyl-N,N-dimethylpyrrolo[2,3-d]pyrimidine-6-carboxamide
CID 178155437
7-cyclopentyl-2-[[5-(4-hydroxypiperidin-1-yl)-2-pyridinyl]amino]-N,N-dimethylpyrrolo[2,3-d]pyrimidine-6-carboxamide
CID 58315425
2-(4-carbamoyl-2-chloroanilino)-7-cyclopentyl-N,N-dimethylpyrrolo[2,3-d]pyrimidine-6-carboxamide
CID 178155537
2-(4-carbamoyl-2-fluoroanilino)-7-cyclopentyl-N,N-dimethylpyrrolo[2,3-d]pyrimidine-6-carboxamide
CID 178155472
N,N-dimethyl-7-(4-oxocyclohexyl)-2-(pyridin-2-ylamino)pyrrolo[2,3-d]pyrimidine-6-carboxamide
CID 67239800
7-cyclopentyl-2-[[5-(3,9-diazabicyclo[3.3.1]nonane-3-carbonyl)-2-pyridinyl]amino]-N,N-dimethylpyrrolo[2,3-d]pyrimidine-6-carboxamide;methane
CID 157389733
7-cyclopentyl-2-[[5-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]-2-pyridinyl]amino]-N,N-dimethylpyrrolo[2,3-d]pyrimidine-6-carboxamide
CID 44819647
7-cyclopentyl-N,N-dimethyl-2-[[5-(3-methylpiperazin-1-yl)-2-pyridinyl]amino]pyrrolo[2,3-d]pyrimidine-6-carboxamide
CID 44818402
7-cyclopentyl-2-[[5-[4-(3-hydroxypropyl)piperazin-1-yl]-2-pyridinyl]amino]-N,N-dimethylpyrrolo[2,3-d]pyrimidine-6-carboxamide
CID 44818580
2-[[5-[4-(2-amino-2-oxoethyl)piperazin-1-yl]-2-pyridinyl]amino]-7-cyclopentyl-N,N-dimethylpyrrolo[2,3-d]pyrimidine-6-carboxamide
CID 44818221
4-[6-[[7-cyclopentyl-6-(dimethylcarbamoyl)pyrrolo[2,3-d]pyrimidin-2-yl]amino]-3-pyridinyl]piperazine-1-carboxylic acid
CID 67496418
7-cyclopentyl-N,N-dimethyl-2-[[5-(4-methyl-7-oxo-1,4-diazepan-1-yl)-2-pyridinyl]amino]pyrrolo[2,3-d]pyrimidine-6-carboxamide
CID 126538869

Frequently Asked Questions

What is the IUPAC name of [[2-[[7-cyclopentyl-6-(dimethylcarbamoyl)pyrrolo[2,3-d]pyrimidin-2-yl]amino]-3,4-dihydropyridin-5-yl]-methylamino]methyl-methylazanium?
The IUPAC name of [[2-[[7-cyclopentyl-6-(dimethylcarbamoyl)pyrrolo[2,3-d]pyrimidin-2-yl]amino]-3,4-dihydropyridin-5-yl]-methylamino]methyl-methylazanium (CID 142567297) is [[2-[[7-cyclopentyl-6-(dimethylcarbamoyl)pyrrolo[2,3-d]pyrimidin-2-yl]amino]-3,4-dihydropyridin-5-yl]-methylamino]methyl-methylazanium.
What is the SMILES notation for [[2-[[7-cyclopentyl-6-(dimethylcarbamoyl)pyrrolo[2,3-d]pyrimidin-2-yl]amino]-3,4-dihydropyridin-5-yl]-methylamino]methyl-methylazanium?
The canonical SMILES for [[2-[[7-cyclopentyl-6-(dimethylcarbamoyl)pyrrolo[2,3-d]pyrimidin-2-yl]amino]-3,4-dihydropyridin-5-yl]-methylamino]methyl-methylazanium is C[NH2+]CN(C)C1=CN=C(Nc2ncc3cc(C(=O)N(C)C)n(C4CCCC4)c3n2)CC1.
What is the InChIKey of [[2-[[7-cyclopentyl-6-(dimethylcarbamoyl)pyrrolo[2,3-d]pyrimidin-2-yl]amino]-3,4-dihydropyridin-5-yl]-methylamino]methyl-methylazanium?
The InChIKey is BWDPGOSAFIGTDR-UHFFFAOYSA-O. The full InChI is InChI=1S/C22H32N8O/c1-23-14-29(4)17-9-10-19(24-13-17)26-22-25-12-15-11-18(21(31)28(2)3)30(20(15)27-22)16-7-5-6-8-16/h11-13,16,23H,5-10,14H2,1-4H3,(H,24,25,26,27)/p+1.
What are the key properties of [[2-[[7-cyclopentyl-6-(dimethylcarbamoyl)pyrrolo[2,3-d]pyrimidin-2-yl]amino]-3,4-dihydropyridin-5-yl]-methylamino]methyl-methylazanium?
[[2-[[7-cyclopentyl-6-(dimethylcarbamoyl)pyrrolo[2,3-d]pyrimidin-2-yl]amino]-3,4-dihydropyridin-5-yl]-methylamino]methyl-methylazanium has a molecular weight of 425.56 g/mol, XLogP of 1.78, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [[2-[[7-cyclopentyl-6-(dimethylcarbamoyl)pyrrolo[2,3-d]pyrimidin-2-yl]amino]-3,4-dihydropyridin-5-yl]-methylamino]methyl-methylazanium is sourced from PubChem (CID 142567297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).